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MaXrd

Guides

  • MaXrd – Mathematica X-ray diffraction package

Tech Notes

  • Applying crystal data
  • Basic computations
  • Computations on reflections
  • Formulas in crystallography
  • Importing crystal data
  • Quick guide to conditions
  • References
  • Symmetry calculations
  • The association structure of crystallographic data
  • Using the rotation options

Symbols

  • AttenuationCoefficient
  • BraggAngle
  • ConstructDomains
  • CrystalDensity
  • CrystalFormulaUnits
  • CrystalPlot
  • DarwinWidth
  • DistortStructure
  • DomainPlot
  • EmbedStructure
  • ExpandCrystal
  • ExportCrystalData
  • ExtinctionLength
  • FindPixelClusters
  • GetAtomCoordinates
  • GetAtomicScatteringFactors
  • GetCrystalMetric
  • GetElements
  • GetLatticeParameters
  • GetLaueClass
  • GetScatteringCrossSections
  • GetSymmetryData
  • GetSymmetryOperations
  • ImportCrystalData
  • InputCheck
  • InterplanarSpacing
  • MergeDomains
  • MergeSymmetryEquivalentReflections
  • MillerNotationToList
  • MillerNotationToString
  • ReciprocalImageCheck
  • ReciprocalSpaceSimulation
  • ReflectionList
  • RelatedFunctionsGraph
  • ResetCrystalData
  • ResizeStructure
  • SimulateDiffractionPattern
  • StructureFactor
  • StructureFactorTable
  • SymmetryEquivalentPositions
  • SymmetryEquivalentReflections
  • SymmetryEquivalentReflectionsQ
  • SynthesiseStructure
  • SystematicAbsentQ
  • ToStandardSetting
  • TransformAtomicDisplacementParameters
  • UnitCellTransformation
  • $CrystalData
  • $GroupSymbolRedirect
  • $LaueClasses
  • $MaXrdPath
  • $MaXrdVersion
  • $PeriodicTable
  • $PointGroups
  • $SpaceGroups
  • $TransformationMatrices
StianRamsnes`MaXrd`
ExpandCrystal
​
ExpandCrystal
[crystal]
expands the asymmetric unit of
crystal
to the complete the unit cell.
​
​
ExpandCrystal
[crystal,{A,B,C}]
completes the unit cell of
crystal
and expands it to a structure of
A×B×C
unit cells.
​
Details and Options

Examples  
(7)
Basic Examples  
(1)
In[1]:=
example=
ExpandCrystal
["SodiumChloride",{4,3,2}]
Out[1]=
SodiumChloride_4x3x2
In[2]:=
CrystalPlot
[example]
Out[2]=
In[3]:=
$CrystalData
[example,"Notes"]
Out[3]=
StructureSize{4,3,2},UnitCellAtomsCount8,AsymmetricUnitAtomsCount2
Options  
(6)

SeeAlso
$CrystalData
 
▪
CrystalPlot
 
▪
EmbedStructure
 
▪
SynthesiseStructure
 
▪
DistortStructure
 
▪
SimulateDiffractionPattern
 
▪
SymmetryEquivalentPositions
 
▪
UnitCellTransformation
 
▪
DomainPlot
 
▪
InputCheck
RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
""

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